70683996 -OEChem-05122419003D 43 45 0 0 0 0 0 0 0999 V2000 -3.7724 -0.5013 0.3766 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5074 -2.6647 -0.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3294 -3.0217 -0.8781 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8855 3.4838 0.0723 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1197 1.8290 -0.6742 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -1.2569 0.5547 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0383 2.2728 -0.2184 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8223 -0.3828 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3378 -1.0657 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0342 -0.8540 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4247 -0.6864 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6762 0.9681 0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4995 -1.8455 1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 -0.0962 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2609 0.5070 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0997 0.0259 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8807 -1.6558 1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5875 0.0933 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9536 1.3768 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7550 0.5797 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7419 1.8479 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5589 -0.2088 -1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3399 1.4361 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2184 -2.2593 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9479 -0.1408 -1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7289 1.5040 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5328 0.7155 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0034 -2.2003 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7533 1.3605 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0877 -2.6037 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4201 0.5086 -0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0025 0.2707 -1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8475 1.4904 -0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0378 -0.3418 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 -2.2660 1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9392 0.8586 -1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 2.8925 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1153 -0.8816 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7247 2.0538 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5740 -0.7550 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1845 2.1703 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6142 0.7681 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6231 -3.6111 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 24 1 0 0 0 0 2 43 1 0 0 0 0 3 24 2 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 16 1 0 0 0 0 10 24 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 21 2 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 14 18 2 0 0 0 0 14 31 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 19 2 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 37 1 0 0 0 0 22 25 1 0 0 0 0 22 38 1 0 0 0 0 23 26 2 0 0 0 0 23 39 1 0 0 0 0 25 27 2 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 M CHG 2 4 -1 7 1 M END > 70683996 > 0.8 > 1 71 34 119 59 56 115 52 39 96 33 49 113 111 58 48 106 25 117 70 42 75 76 82 64 67 68 116 123 88 18 83 122 16 19 65 84 32 41 95 121 101 77 54 118 27 74 57 80 105 109 79 66 13 114 17 38 125 50 11 53 28 69 47 10 108 4 40 73 85 100 92 72 98 86 44 24 8 61 31 26 55 62 15 91 104 99 93 94 29 90 23 97 46 103 60 45 12 120 6 110 37 43 5 9 112 51 89 124 102 78 20 87 126 22 30 35 21 3 107 81 2 7 14 36 63 > 41 1 -0.36 10 0.09 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.42 16 -0.15 17 -0.15 18 -0.15 19 0.13 2 -0.65 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 0.63 25 -0.15 26 -0.15 27 -0.15 28 0.4 29 0.15 3 -0.57 30 0.15 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.52 40 0.15 41 0.15 42 0.15 43 0.5 5 -0.52 6 -0.6 7 0.91 8 0.1 9 0.1 > 7 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 cation 1 6 donor 3 2 3 24 anion 6 20 22 23 25 26 27 rings 6 8 10 12 16 19 21 rings 6 9 11 13 14 17 18 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 04368D5C00000001 > 106.9365 > 61.036 > 10 15 17022900164473440569 10299344 5 17917707981907946463 10411042 1 17979356357827873382 10595046 47 18201999902876451291 10835480 77 18408886273489169304 11135609 127 18272080643743452496 12236239 1 18201435853601286797 12730499 353 18186803530783335595 13533116 47 18272368642036500586 14681490 219 18341610387334505081 14849402 71 18411421748200555097 14933364 13 18412263913882014661 15183329 4 17132119035374480617 15276724 80 18340204103462250965 15419008 91 12535056457272744691 1577012 14 18131068226031107049 15840311 113 18335143068830035165 20157964 124 18412544301704706166 21033648 29 17748834045930630986 21150785 3 17775284989012948597 21521721 280 18335422353273152507 221357 26 18340204098697343120 22224240 67 17530681018375227187 23081809 10 17775564217964376051 23522609 53 17632035069533702929 23536379 177 17917707964612110423 23559900 14 18408044013813749058 24771293 8 18114179774182719069 249057 25 17703235001140550059 255183 451 17699860523121124902 2747138 104 17603598400647487689 335352 9 18410579457995289070 34797466 226 18341332210834174775 394071 54 18113338630380922973 397830 11 18041292066446206707 4073 2 18334297599975417419 4340502 62 14634867535485353673 44555599 121 18059301955134922753 46194498 28 18270962328121029534 504579 68 17489593371813108294 5718773 13 10807672068597909428 5758199 1 18259985968798601697 59682541 35 17603592937612422953 59682541 52 17775299244294234780 9658208 31 17530976786175606618 9980921 177 18041540509141142088 > 516.34 23.91 2.72 1 30.76 0.25 -0.05 12.81 5.28 -6.62 -0.03 0.8 -0.28 0.14 > 1124.733 > 279.1 > 2 5 10 $$$$